Identification of Domain Phases in Selected Lipid Membrane Compositions

This dataset presents a comprehensive collection of input data for Molecular Dynamics (MD) simulations aimed at exploring lipid dynamics and membrane domain formation. The dataset encompasses various lipid bilayer systems with tailored compositions that mimic nondomain, interface, and raft-like phases.

Lipid Compositions:

Nonraft Systems:Mixtures of phosphatidylcholine (POPC), sphingomyelin (PSM), and cholesterol (CHOL) in a ratio of 8:1:1.

Interface Systems:Compositions of POPC, CHOL, and PSM mixed in ratios of 2:1:1 and 4:3:3.

Raft-like Systems:Systems featuring varying ratios of CHOL and PSM (e.g., 1:2:2, 2:1, and 1:1) to emulate domain-like behavior.

The dataset for spontaneous domain formation studies includes modified systems where PSM is replaced with DPPC and POPC with DLIPC following established protocols.

The dataset includes initial and final structures (.gro files), simulation parameter files (.mdp), index files (.ndx), and topology files (.itp and .top) applicable to all systems.